CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11968_p0 (9690)

Formula C₂₆H₃₀N₂O₆

MW 466.53

InChIKey OCKGFTQIICXDQW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.9046

PSA 99.54

MR 131.957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.85149

PM7_Total_Energy_ev -5741.8483

PM7_Electronic_Energy_ev -49221.44054

PM7_Dipole_Debye 2.69312

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 472.08

PM7_COSMO_Volue_cubic_ang 553.93

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 3.210013272063021

OPENEYE_Name 5-[(1~{R})-1-hydroxy-2-[4-[(2~{R})-2-hydroxy-2-(4-methyl-1-oxo-3~{H}-isobenzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3~{H}-isobenzofuran-1-one

SMILES c1cc(c(c2c1C(=O)OC2)C)C(CN3CCN(CC3)CC(c4ccc5c(c4C)COC5=O)O)O

Canonical_SMILES O[C@H](c1ccc2c(c1C)COC2=O)CN1CCN(CC1)C[C@@H](c1ccc2c(c1C)COC2=O)O

InChI 1/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3

InChI_3D 1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/t23-,24-/m0/s1

AuxInfo 1/0/N:21,22,3,4,1,2,17,18,19,20,23,24,15,16,11,12,9,10,5,6,7,8,25,26,13,14,27,28,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5;s6;s7;s8;;;s17;s18;s11;s12;;;s9s23;s10s24;s17s18s23;s19s20s24;d13;d14;s13s15;s14s16;s25;s26;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s33;s34;/rC:-.0052,-4.9986,0;1.74,6.7636,0;-.0051,-3.998,0;1.7399,5.763,0;.8574,-5.5045,0;.8774,7.2695,0;1.731,-5.0035,0;.0038,6.7685,0;.8674,-3.4976,0;.8674,5.2626,0;1.7398,-3.9979,0;-.005,5.7629,0;1.0638,-6.4903,0;.671,8.2553,0;2.4773,-5.6797,0;-.7425,7.4447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6073,-3.5004,0;-.8725,5.2654,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.3925,-7.2314,0;1.3423,8.9964,0;2.0651,-6.5985,0;-.3303,8.3635,0;-.1326,-2.4976,0;-.1326,3.5126,0;-.4391,-5.2471,0;2.1739,7.0121,0;-.4377,-3.7473,0;2.1725,5.5123,0;2.7724,-5.2761,0;2.9096,-5.9309,0;-1.0376,7.0411,0;-1.1748,7.6959,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.3585,-3.0667,0;2.856,-3.9342,0;3.041,-3.2517,0;-.6237,4.8317,0;-1.1212,5.6992,0;-1.3062,5.0167,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,2.5126,0;1.3674,2.5126,0;1.3674,-2.4976,0;1.3674,3.5126,0;-.3826,-2.0646,0;-.3826,3.0796,0;

Duplicates DB11968_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p0.sdf

Formula	C₂₆H₃₀N₂O₆
MW	466.53
InChIKey	OCKGFTQIICXDQW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.9046
PSA	99.54
MR	131.957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.85149
PM7_Total_Energy_ev	-5741.8483
PM7_Electronic_Energy_ev	-49221.44054
PM7_Dipole_Debye	2.69312
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	472.08
PM7_COSMO_Volue_cubic_ang	553.93
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	3.210013272063021
OPENEYE_Name	5-[(1~{R})-1-hydroxy-2-[4-[(2~{R})-2-hydroxy-2-(4-methyl-1-oxo-3~{H}-isobenzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c2c1C(=O)OC2)C)C(CN3CCN(CC3)CC(c4ccc5c(c4C)COC5=O)O)O
Canonical_SMILES	O[C@H](c1ccc2c(c1C)COC2=O)CN1CCN(CC1)C[C@@H](c1ccc2c(c1C)COC2=O)O
InChI	1/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3
InChI_3D	1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3/t23-,24-/m0/s1
AuxInfo	1/0/N:21,22,3,4,1,2,17,18,19,20,23,24,15,16,11,12,9,10,5,6,7,8,25,26,13,14,27,28,33,34,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;d5;d6;s3;s4;s7d9;s8d10;s5;s6;s7;s8;;;s17;s18;s11;s12;;;s9s23;s10s24;s17s18s23;s19s20s24;d13;d14;s13s15;s14s16;s25;s26;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s33;s34;/rC:-.0052,-4.9986,0;1.74,6.7636,0;-.0051,-3.998,0;1.7399,5.763,0;.8574,-5.5045,0;.8774,7.2695,0;1.731,-5.0035,0;.0038,6.7685,0;.8674,-3.4976,0;.8674,5.2626,0;1.7398,-3.9979,0;-.005,5.7629,0;1.0638,-6.4903,0;.671,8.2553,0;2.4773,-5.6797,0;-.7425,7.4447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6073,-3.5004,0;-.8725,5.2654,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.3925,-7.2314,0;1.3423,8.9964,0;2.0651,-6.5985,0;-.3303,8.3635,0;-.1326,-2.4976,0;-.1326,3.5126,0;-.4391,-5.2471,0;2.1739,7.0121,0;-.4377,-3.7473,0;2.1725,5.5123,0;2.7724,-5.2761,0;2.9096,-5.9309,0;-1.0376,7.0411,0;-1.1748,7.6959,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.3585,-3.0667,0;2.856,-3.9342,0;3.041,-3.2517,0;-.6237,4.8317,0;-1.1212,5.6992,0;-1.3062,5.0167,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,2.5126,0;1.3674,2.5126,0;1.3674,-2.4976,0;1.3674,3.5126,0;-.3826,-2.0646,0;-.3826,3.0796,0;
Duplicates	DB11968_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11968_p0.sdf